605
  Mrv0541 02241213152D          

 27 29  0  0  0  0            999 V2000
   -3.2854    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.9370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4275    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    1.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    0.5245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    2.1745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -3.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 27  1  6  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07181

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CC(F)=CC=C1F)C1=CC=C(C=C1)C1=CC=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1

> <INCHI_KEY>
JYKFWUXBFJJDTP-HXUWFJFHSA-N

> <FORMULA>
C21H18F2N2O

> <MOLECULAR_WEIGHT>
352.3772

> <EXACT_MASS>
352.138719618

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949601350702104

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67101088274051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-[1,1'-biphenyl]-3-carboxamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.9551851733333327

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.640048973835253

> <JCHEM_PKA_STRONGEST_BASIC>
9.295385292740429

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
98.21659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide

$$$$